Mrv0541 05061306502D          

 12 12  0  0  0  0            999 V2000
    0.9444    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010975

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

> <INCHI_KEY>
CRTCWNPLKVVXIX-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2S

> <MOLECULAR_WEIGHT>
185.243

> <EXACT_MASS>
185.051049291

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.15310349616727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.8582850333333338

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128892418193

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
46.4748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010975

> <GENERIC_NAME>
5-(2-Hydroxyethyl)-4-methylthiazole acetate

$$$$